Detailed information for compound 2000942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.429 | Formula: C23H19N5O2
  • H donors: 1 H acceptors: 5 LogP: 2.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1Cc2c(C1)cccc2)Nc1cncc(c1)C(=O)c1cn(c2c1cncn2)C
  • InChi: 1S/C23H19N5O2/c1-28-12-20(19-11-25-13-26-22(19)28)21(29)17-8-18(10-24-9-17)27-23(30)16-6-14-4-2-3-5-15(14)7-16/h2-5,8-13,16H,6-7H2,1H3,(H,27,30)
  • InChiKey: YFQOOFKBHKDYOU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neurotrophic tyrosine kinase, receptor, type 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1268 0.1268
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0007 0.003 0.003
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0521 0.1538
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0749 0.0749
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1268 0.1268
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1268 0.1268
Plasmodium vivax importin-beta 2, putative 0.0031 0.0773 1
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0773 1
Brugia malayi RNA binding protein 0.0117 0.3391 1
Brugia malayi MH1 domain containing protein 0.0007 0.003 0.0089
Loa Loa (eye worm) MH1 domain-containing protein 0.0007 0.003 0.003
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0335 1 1
Brugia malayi MH2 domain containing protein 0.0007 0.003 0.0089
Schistosoma mansoni tar DNA-binding protein 0.0117 0.3391 0.3391
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0521 0.0521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1268 0.1268
Brugia malayi MH2 domain containing protein 0.0007 0.003 0.0089
Schistosoma mansoni hypothetical protein 0.0066 0.1828 0.1828
Echinococcus granulosus mothers against decapentaplegic 5 0.0007 0.003 0.003
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0773 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0773 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1828 0.1828
Brugia malayi RNA recognition motif domain containing protein 0.0117 0.3391 1
Schistosoma mansoni smad 0.0007 0.003 0.003
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0521 0.0521
Schistosoma mansoni importin beta-1 0.0031 0.0773 0.0773
Schistosoma mansoni hypothetical protein 0.0031 0.0749 0.0749
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.2758 0.8134
Leishmania major importin beta-1 subunit, putative 0.0025 0.0593 1
Echinococcus granulosus importin subunit beta 1 0.0031 0.0773 0.0773
Loa Loa (eye worm) Smad1 0.0007 0.003 0.003
Schistosoma mansoni smad1 5 8 and 0.0007 0.003 0.003
Echinococcus granulosus Smad4 0.0007 0.003 0.003
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0521 0.6744
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0773 0.0773
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0593 1
Trichomonas vaginalis ran, putative 0.0023 0.0521 0.8795
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0521 0.6744
Schistosoma mansoni Smad4 0.0007 0.003 0.003
Echinococcus multilocularis smad 0.0007 0.003 0.003
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1268 0.3739
Echinococcus multilocularis geminin 0.0314 0.9373 0.9373
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0749 0.0749
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0117 0.3391 0.3391
Echinococcus granulosus tar DNA binding protein 0.0117 0.3391 0.3391
Loa Loa (eye worm) TAR-binding protein 0.0117 0.3391 0.3391
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0007 0.003 0.003
Echinococcus multilocularis GPCR, family 2 0.0031 0.0749 0.0749
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0521 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0102 0.2909 0.2909
Schistosoma mansoni tar DNA-binding protein 0.0117 0.3391 0.3391
Schistosoma mansoni hypothetical protein 0.0335 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0593 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0521 0.6744
Entamoeba histolytica hypothetical protein 0.0025 0.0593 1
Schistosoma mansoni hypothetical protein 0.0031 0.0749 0.0749
Schistosoma mansoni smad1 5 8 and 0.0007 0.003 0.003
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0593 1
Echinococcus granulosus smad 0.0007 0.003 0.003
Brugia malayi Importin beta-1 subunit 0.0031 0.0773 0.228
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1268 0.1268
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.2758 0.2758
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0521 0.0521
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.2758 0.8134
Loa Loa (eye worm) RNA binding protein 0.0117 0.3391 0.3391
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1268 0.1268
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0749 0.0749
Schistosoma mansoni hypothetical protein 0.0314 0.9373 0.9373
Schistosoma mansoni tar DNA-binding protein 0.0117 0.3391 0.3391
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1268 0.1268
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.1828 0.5392
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0749 0.0749
Entamoeba histolytica Ran family GTPase 0.0023 0.0521 0.8795
Schistosoma mansoni ran 0.0023 0.0521 0.0521
Plasmodium falciparum importin beta, putative 0.0031 0.0773 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0749 0.0749
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0749 0.221
Brugia malayi MH1 domain containing protein 0.0007 0.003 0.0089
Brugia malayi TAR-binding protein 0.0117 0.3391 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0593 1
Schistosoma mansoni smad1 5 8 and 0.0007 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0031 0.0749 0.0749
Loa Loa (eye worm) MH2 domain-containing protein 0.0007 0.003 0.003
Schistosoma mansoni ran 0.0023 0.0521 0.0521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1268 0.1268
Echinococcus granulosus TGF beta signal transducer SmadC 0.0007 0.003 0.003
Schistosoma mansoni tar DNA-binding protein 0.0117 0.3391 0.3391
Echinococcus multilocularis tar DNA binding protein 0.0117 0.3391 0.3391
Brugia malayi RNA, U transporter 1 0.0089 0.2531 0.7465
Leishmania major GTP-binding protein, putative 0.0023 0.0521 0.8795
Echinococcus granulosus geminin 0.0314 0.9373 0.9373
Loa Loa (eye worm) transcription factor SMAD2 0.0102 0.2909 0.2909
Brugia malayi Smad1 0.0007 0.003 0.0089
Loa Loa (eye worm) hypothetical protein 0.0097 0.2758 0.2758
Schistosoma mansoni hypothetical protein 0.0031 0.0749 0.0749
Brugia malayi MH2 domain containing protein 0.0102 0.2909 0.8577
Schistosoma mansoni hypothetical protein 0.0031 0.0749 0.0749
Loa Loa (eye worm) hypothetical protein 0.0031 0.0773 0.0773
Schistosoma mansoni hypothetical protein 0.0314 0.9373 0.9373
Echinococcus granulosus GPCR family 2 0.0031 0.0749 0.0749
Echinococcus multilocularis mothers against decapentaplegic 5 0.0007 0.003 0.003
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0521 0.6744
Echinococcus multilocularis Smad4 0.0007 0.003 0.003
Echinococcus multilocularis snurportin 1 0.0335 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0749 0.221
Schistosoma mansoni tar DNA-binding protein 0.0117 0.3391 0.3391

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4280 nM BindingDB_Patents: Enzyme Assay. Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min. ChEMBL. No reference
IC50 (binding) = 4280 nM Enzyme Assay BINDINGDB. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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